7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C25H26ClF2N6O2+ — CID 73282319

About 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73282319) has the molecular formula C25H26ClF2N6O2+ and a molecular weight of 515.97 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
• PubChem CID: 73282319
• Molecular Formula: C25H26ClF2N6O2+
• Molecular Weight: 515.97 g/mol
• Exact Mass: 515.18
• IUPAC Name: 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
• SMILES: CN1C(=O)C2C(=NC(CN3CCN(c4ccc(F)cc4)CC3)=[N+]2Cc2c(F)cccc2Cl)N(C)C1=O
• InChI: InChI=1S/C25H26ClF2N6O2/c1-30-23-22(24(35)31(2)25(30)36)34(14-18-19(26)4-3-5-20(18)28)21(29-23)15-32-10-12-33(13-11-32)17-8-6-16(27)7-9-17/h3-9,22H,10-15H2,1-2H3/q+1
• InChIKey: CZKUAELYAOFTQI-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.97
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 73282319) is 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(CN3CCN(c4ccc(F)cc4)CC3)=[N+]2Cc2c(F)cccc2Cl)N(C)C1=O.

What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The InChIKey is CZKUAELYAOFTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N6O2/c1-30-23-22(24(35)31(2)25(30)36)34(14-18-19(26)4-3-5-20(18)28)21(29-23)15-32-10-12-33(13-11-32)17-8-6-16(27)7-9-17/h3-9,22H,10-15H2,1-2H3/q+1.

What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 515.97 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73282319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).